PREDICTED ENTHALPIES OF FORMATION FOR METHYL-SUBSTITUTED DISILANES

被引：10

作者：

BOATZ, JA ^{[1
]}

GORDON, MS ^{[1
]}

机构：

[1] N DAKOTA STATE UNIV, DEPT CHEM, FARGO, ND 58105 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1990年 / 94卷 / 10期

关键词：

D O I：

10.1021/j100373a003

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Enthalpies of formation of the entire series of methyl-substituted disilanes, Si2(CH3)kH6-k (k =1-6), are predicted by using homodesmic reactions at the MP2/6-31G(d)//RHF/3-21G* level of theory. The calculated values are systematically higher than the values suggested by Walsh but are in excellent agreement with the kinetic data of O'Neal, Ring, and co-workers. © 1990 American Chemical Society.

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页码：3874 / 3876

页数：3

相关论文

共 31 条

[1] THEORETICAL-STUDIES OF 3-MEMBERED RING COMPOUNDS Y2H4X (Y=C, SI, X = CH2, NH, O, SIH2, PH, S) [J].

BOATZ, JA ;

GORDON, MS .

JOURNAL OF PHYSICAL CHEMISTRY, 1989, 93 (08) :3025-3029

[2] STRUCTURE AND BONDING IN CYCLOALKANES AND MONOSILACYCLOALKANES [J].

BOATZ, JA ;

GORDON, MS ;

HILDERBRANDT, RL .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1988, 110 (02) :352-358

[3] THEORETICAL-STUDIES OF SILABICYCLOBUTANES AND SILACYCLOBUTENES, CNSI4-NH6 (N = 0-4) [J].

BOATZ, JA ;

GORDON, MS .

JOURNAL OF PHYSICAL CHEMISTRY, 1988, 92 (11) :3037-3042

[4] GROUND-STATES OF MOLECULES .38. MNDO METHOD - APPROXIMATIONS AND PARAMETERS [J].

DEWAR, MJS ;

THIEL, W .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1977, 99 (15) :4899-4907

[5] ABINITIO HEATS OF FORMATION OF MEDIUM-SIZED HYDROCARBONS .2. USE OF 2ND-ORDER CORRELATION ENERGIES [J].

DISCH, RL ;

SCHULMAN, JM ;

SABIO, ML .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1985, 107 (07) :1904-1906

[6] THERMOCHEMISTRY OF SILICON-CONTAINING COMPOUNDS .2. THE ENTHALPIES OF FORMATION OF THE METHYLSILANES, AN EXPERIMENTAL-STUDY AND REVIEW [J].

DONCASTER, AM ;

WALSH, R .

JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS II, 1986, 82 :707-717

[7]

Dupuis M., 1980, NRCC SOFTWARE CATALO, V1

[8] SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .23. A POLARIZATION-TYPE BASIS SET FOR 2ND-ROW ELEMENTS [J].

FRANCL, MM ;

PIETRO, WJ ;

HEHRE, WJ ;

BINKLEY, JS ;

GORDON, MS ;

DEFREES, DJ ;

POPLE, JA .

JOURNAL OF CHEMICAL PHYSICS, 1982, 77 (07) :3654-3665

[9]

FRISCH MJ, 1984, GAUSSIAN86

[10] COMPARISON OF VARIOUS ISODESMIC AND HOMODESMOTIC REACTION HEATS WITH VALUES DERIVED FROM PUBLISHED ABINITIO MOLECULAR-ORBITAL CALCULATIONS [J].

GEORGE, P ;

TRACHTMAN, M ;

BRETT, AM ;

BOCK, CW .

JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2, 1977, (08) :1036-1047

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